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Jingjing Li1, Weitang Li2, Xiaoxiao Xiao1

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We introduce a multiset variational quantum dynamics algorithm (MS-VQD) for simulating complex molecular dynamics. This quantum computing approach uses shallower circuits for accurate nonadiabatic dynamics simulations.

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Area of Science:

  • Quantum computing
  • Computational chemistry
  • Quantum dynamics

Background:

  • Quantum computing accelerates quantum dynamical simulations, but designing effective algorithms remains challenging.
  • Variational quantum algorithms (VQAs) for quantum dynamics require expressive and shallow-depth parametrized quantum circuits (PQCs).

Purpose of the Study:

  • To develop a novel quantum algorithm for simulating nonadiabatic dynamics in systems with multiple electronic states.
  • To address the challenge of designing efficient and shallow parametrized quantum circuits (PQCs) in VQAs.

Main Methods:

  • Proposed a multiset variational quantum dynamics algorithm (MS-VQD) utilizing multiple PQCs.
  • Each PQC in MS-VQD represents the electronic-nuclear wave function and adapts to specific potential energy surfaces.
  • Simulated excitation energy transfer dynamics in molecular aggregates using the Frenkel-Holstein model.

Main Results:

  • MS-VQD achieved accuracy comparable to traditional VQD.
  • MS-VQD required significantly shallower PQCs compared to existing methods.
  • The performance advantage of MS-VQD increased with the number of electronic states.

Conclusions:

  • MS-VQD is effective for simulating nonadiabatic quantum dynamics, especially in complex molecular systems.
  • The algorithm offers a more efficient approach to quantum dynamics simulations by reducing circuit depth.